PRD_900025

3'-sialyl-alpha-lactose

Created: 2020-05-08
Last modified:  2020-07-29

PRD_900025 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1S0I.

Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count16
Bond Count84
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

Name3'-sialyl-alpha-lactose
Systematic Name (OpenEye OEToolkits)(2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R}, 6~{S})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1~{R},2~{R})-1, 2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
FormulaC23 H39 N O19
Molecular Weight633.551
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(C)NC1C(C(C(CO)O)O)OC(CC1O)(C(O)=O)OC2C(O)C(OC(C2O)CO)OC3C(OC(C(C3O)O)O)CO
SMILESCACTVS3.385CC(=O)N[CH]1[CH](O)C[C](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[CH]2O)(O[CH]1[CH](O)[CH](O)CO)C (O)=O
SMILESOpenEye OEToolkits2.0.7CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)O)CO)CO)O)O
Canonical SMILESCACTVS3.385 CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2O)(O [C@H]1[C@H](O)[C@H](O)CO)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H] ([C@@H]([C@H]3O)O)O)CO)CO)O)O
InChIInChI1.03 InChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-1 0(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+ ,18+,19-,20-,21-,23-/m0/s1
InChIKeyInChI1.03 CILYIEBUXJIHCO-LPTWSRJFSA-N

Drug Info: DrugBank

DrugBank IDDB03296 
Name3'-beta-Sialyl-beta-lactose
Groups experimental
Synonyms
  • 3'-beta-Sialyl-beta-lactose
  • O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-o-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose
CAS number64839-32-3

Drug Targets

NameTarget SequencePharmacological ActionActions
Trans-sialidaseMLAPGSSRVELFKRQSSKVPFEKDGKVTERVVHSFRLPALVNVDGVMVAI...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 448469